N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide

C28H33N4O5+ — CID 91063929

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)C[N+](C)(C2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1
InChIInChI=1S/C28H32N4O5/c1-18-13-20(4-5-21(18)16-31-9-11-37-12-10-31)26(34)29-15-19-3-6-23-22(14-19)17-32(2,28(23)36)24-7-8-25(33)30-27(24)35/h3-6,13-14,24H,7-12,15-17H2,1-2H3,(H-,29,30,33,34,35)/p+1
InChIKeyHHVHVXBQGXUCSV-UHFFFAOYSA-O
MW505.60 g/mol
LogP1.66
Rot. Bonds6

About N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide

N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 91063929) has the molecular formula C28H33N4O5+ and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide
PubChem CID91063929
Molecular FormulaC28H33N4O5+
Molecular Weight505.60 g/mol
Exact Mass505.24
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide
SMILESCc1cc(C(=O)NCc2ccc3c(c2)C[N+](C)(C2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1
InChIInChI=1S/C28H32N4O5/c1-18-13-20(4-5-21(18)16-31-9-11-37-12-10-31)26(34)29-15-19-3-6-23-22(14-19)17-32(2,28(23)36)24-7-8-25(33)30-27(24)35/h3-6,13-14,24H,7-12,15-17H2,1-2H3,(H-,29,30,33,34,35)/p+1
InChIKeyHHVHVXBQGXUCSV-UHFFFAOYSA-O
XLogP1.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]urea
CID 123889141
3,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17397484
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 91394305
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 90880536
4-acetyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 71122531
3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide
CID 91537729
3-methyl-N-(4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 157492657
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
3-acetamido-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 78876482
4-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 24788307
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
N-[[(2S)-2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-inden-5-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 162570024

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide (CID 91063929) is N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide is Cc1cc(C(=O)NCc2ccc3c(c2)C[N+](C)(C2CCC(=O)NC2=O)C3=O)ccc1CN1CCOCC1.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is HHVHVXBQGXUCSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N4O5/c1-18-13-20(4-5-21(18)16-31-9-11-37-12-10-31)26(34)29-15-19-3-6-23-22(14-19)17-32(2,28(23)36)24-7-8-25(33)30-27(24)35/h3-6,13-14,24H,7-12,15-17H2,1-2H3,(H-,29,30,33,34,35)/p+1.
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 505.60 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-2-methyl-1-oxo-3H-isoindol-2-ium-5-yl]methyl]-3-methyl-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 91063929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).